(2S)-2-(1,3-benzoxazol-2-ylamino)-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide

C27H31FN6O3 — CID 138545140

IUPAC(2S)-2-(1,3-benzoxazol-2-ylamino)-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide
SMILESCC[C@H]1CCCCN1C(=O)C[C@H](Nc1nc2ccccc2o1)C(=O)N[C@@H](C)c1nc2c(F)cccc2[nH]1
InChIInChI=1S/C27H31FN6O3/c1-3-17-9-6-7-14-34(17)23(35)15-21(32-27-31-19-11-4-5-13-22(19)37-27)26(36)29-16(2)25-30-20-12-8-10-18(28)24(20)33-25/h4-5,8,10-13,16-17,21H,3,6-7,9,14-15H2,1-2H3,(H,29,36)(H,30,33)(H,31,32)/t16-,17-,21-/m0/s1
InChIKeyDYGSYESCHKJXCG-FIKGOQFSSA-N
MW506.58 g/mol
LogP4.68
Rot. Bonds8

About (2S)-2-(1,3-benzoxazol-2-ylamino)-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide

(2S)-2-(1,3-benzoxazol-2-ylamino)-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide (PubChem CID 138545140) has the molecular formula C27H31FN6O3 and a molecular weight of 506.58 g/mol. Its IUPAC name is (2S)-2-(1,3-benzoxazol-2-ylamino)-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide.

Molecular Properties

Compound Name(2S)-2-(1,3-benzoxazol-2-ylamino)-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide
PubChem CID138545140
Molecular FormulaC27H31FN6O3
Molecular Weight506.58 g/mol
Exact Mass506.24
IUPAC Name(2S)-2-(1,3-benzoxazol-2-ylamino)-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide
SMILESCC[C@H]1CCCCN1C(=O)C[C@H](Nc1nc2ccccc2o1)C(=O)N[C@@H](C)c1nc2c(F)cccc2[nH]1
InChIInChI=1S/C27H31FN6O3/c1-3-17-9-6-7-14-34(17)23(35)15-21(32-27-31-19-11-4-5-13-22(19)37-27)26(36)29-16(2)25-30-20-12-8-10-18(28)24(20)33-25/h4-5,8,10-13,16-17,21H,3,6-7,9,14-15H2,1-2H3,(H,29,36)(H,30,33)(H,31,32)/t16-,17-,21-/m0/s1
InChIKeyDYGSYESCHKJXCG-FIKGOQFSSA-N
XLogP4.68
TPSA116.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.58
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-(1,3-benzoxazol-2-ylamino)-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-benzoxazol-2-ylamino)-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide?
The IUPAC name of (2S)-2-(1,3-benzoxazol-2-ylamino)-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide (CID 138545140) is (2S)-2-(1,3-benzoxazol-2-ylamino)-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide.
What is the SMILES notation for (2S)-2-(1,3-benzoxazol-2-ylamino)-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide?
The canonical SMILES for (2S)-2-(1,3-benzoxazol-2-ylamino)-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide is CC[C@H]1CCCCN1C(=O)C[C@H](Nc1nc2ccccc2o1)C(=O)N[C@@H](C)c1nc2c(F)cccc2[nH]1.
What is the InChIKey of (2S)-2-(1,3-benzoxazol-2-ylamino)-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide?
The InChIKey is DYGSYESCHKJXCG-FIKGOQFSSA-N. The full InChI is InChI=1S/C27H31FN6O3/c1-3-17-9-6-7-14-34(17)23(35)15-21(32-27-31-19-11-4-5-13-22(19)37-27)26(36)29-16(2)25-30-20-12-8-10-18(28)24(20)33-25/h4-5,8,10-13,16-17,21H,3,6-7,9,14-15H2,1-2H3,(H,29,36)(H,30,33)(H,31,32)/t16-,17-,21-/m0/s1.
What are the key properties of (2S)-2-(1,3-benzoxazol-2-ylamino)-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide?
(2S)-2-(1,3-benzoxazol-2-ylamino)-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide has a molecular weight of 506.58 g/mol, XLogP of 4.68, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-benzoxazol-2-ylamino)-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide is sourced from PubChem (CID 138545140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).